Melodinine D
AlkaPlorer ID: AK101958
Synonym: None
IUPAC Name: methyl (1S,3'S,11R,17S,18R)-3'-methylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-18,2'-oxirane]-10-carboxylate
Structure
SMILES: COC(=O)C1=C2NC3=CC=CC=C3[C@]23CCN2CC[C@H]1[C@@]1(O[C@H]1C)[C@@H]23
InChI: InChI=1S/C20H22N2O3/c1-11-20(25-11)13-7-9-22-10-8-19(18(20)22)12-5-3-4-6-14(12)21-16(19)15(13)17(23)24-2/h3-6,11,13,18,21H,7-10H2,1-2H3/t11-,13+,18-,19+,20+/m0/s1
InChIKey: NYHQYHWNIWLUDO-ULKXNHMISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Melodinus | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 338.40700000000004
TPSA？: 54.1
MolLogP？: 2.0423
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 40000.0 | nM | 10.1021/np900595v |
| Homo sapiens | HL-60 | IC50 | 40000.0 | nM | 10.1021/np900595v |
| Homo sapiens | SK-BR-3 | IC50 | 40000.0 | nM | 10.1021/np900595v |
| Homo sapiens | SMMC-7721 | IC50 | 40000.0 | nM | 10.1021/np900595v |